methyl 6-[[(2-amino-3-methylquinoline-6-carbonyl)-[(3-fluoro-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate

C25H22FN5O3 — CID 156830293

IUPACmethyl 6-[[(2-amino-3-methylquinoline-6-carbonyl)-[(3-fluoro-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CN(Cc2ncccc2F)C(=O)c2ccc3nc(N)c(C)cc3c2)nc1
InChIInChI=1S/C25H22FN5O3/c1-15-10-18-11-16(6-8-21(18)30-23(15)27)24(32)31(14-22-20(26)4-3-9-28-22)13-19-7-5-17(12-29-19)25(33)34-2/h3-12H,13-14H2,1-2H3,(H2,27,30)
InChIKeyMLFXUSUEBIMSQT-UHFFFAOYSA-N
MW459.48 g/mol
LogP3.68
Rot. Bonds6

About methyl 6-[[(2-amino-3-methylquinoline-6-carbonyl)-[(3-fluoro-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate

methyl 6-[[(2-amino-3-methylquinoline-6-carbonyl)-[(3-fluoro-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate (PubChem CID 156830293) has the molecular formula C25H22FN5O3 and a molecular weight of 459.48 g/mol. Its IUPAC name is methyl 6-[[(2-amino-3-methylquinoline-6-carbonyl)-[(3-fluoro-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[(2-amino-3-methylquinoline-6-carbonyl)-[(3-fluoro-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate
PubChem CID156830293
Molecular FormulaC25H22FN5O3
Molecular Weight459.48 g/mol
Exact Mass459.17
IUPAC Namemethyl 6-[[(2-amino-3-methylquinoline-6-carbonyl)-[(3-fluoro-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CN(Cc2ncccc2F)C(=O)c2ccc3nc(N)c(C)cc3c2)nc1
InChIInChI=1S/C25H22FN5O3/c1-15-10-18-11-16(6-8-21(18)30-23(15)27)24(32)31(14-22-20(26)4-3-9-28-22)13-19-7-5-17(12-29-19)25(33)34-2/h3-12H,13-14H2,1-2H3,(H2,27,30)
InChIKeyMLFXUSUEBIMSQT-UHFFFAOYSA-N
XLogP3.68
TPSA111.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 6-[[(2-amino-3-methylquinoline-6-carbonyl)-[(3-fluoro-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-(3-(2-aminoquinazolin-6-yl)-4-methyl-2-oxopyridin-1(2H)-yl)benzoate
CID 24879244
2-amino-N-[(1R)-1-(6-fluoro-2-pyridinyl)ethyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
CID 156830880
Methyl 3-(3-(1-(quinolin-2-yl)azetidin-3-yl)pyrazin-2-yl)benzoate
CID 58547203
4-[[Oxo-[2-(2-pyridinyl)-4-quinolinyl]methyl]amino]benzoic acid methyl ester
CID 2220860
Ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-8-fluoroquinoline-3-carboxylate
CID 134146336
Ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-fluoroquinoline-3-carboxylate
CID 134154720
Ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate
CID 134157892
Ethyl 6-(2-amino-4-pyridinyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-1,5-naphthyridine-3-carboxylate
CID 156018983
Ethyl 6-(2-amino-4-pyridinyl)-4-[[4-(piperidin-1-ylmethyl)cyclohexyl]amino]-1,5-naphthyridine-3-carboxylate
CID 156019572
Ethyl 6-(2-amino-4-pyridinyl)-4-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]amino]-1,5-naphthyridine-3-carboxylate
CID 156020082
N-(5-fluoro-2-pyridinyl)-6-[methoxy(pyrimidin-5-yl)methyl]quinoline-8-carboxamide
CID 118400863
Methyl 4-[[4-(quinolin-3-ylmethyl)piperazine-1-carbonyl]amino]benzoate
CID 11647095

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(2-amino-3-methylquinoline-6-carbonyl)-[(3-fluoro-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[(2-amino-3-methylquinoline-6-carbonyl)-[(3-fluoro-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate (CID 156830293) is methyl 6-[[(2-amino-3-methylquinoline-6-carbonyl)-[(3-fluoro-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[(2-amino-3-methylquinoline-6-carbonyl)-[(3-fluoro-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[(2-amino-3-methylquinoline-6-carbonyl)-[(3-fluoro-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate is COC(=O)c1ccc(CN(Cc2ncccc2F)C(=O)c2ccc3nc(N)c(C)cc3c2)nc1.
What is the InChIKey of methyl 6-[[(2-amino-3-methylquinoline-6-carbonyl)-[(3-fluoro-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate?
The InChIKey is MLFXUSUEBIMSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O3/c1-15-10-18-11-16(6-8-21(18)30-23(15)27)24(32)31(14-22-20(26)4-3-9-28-22)13-19-7-5-17(12-29-19)25(33)34-2/h3-12H,13-14H2,1-2H3,(H2,27,30).
What are the key properties of methyl 6-[[(2-amino-3-methylquinoline-6-carbonyl)-[(3-fluoro-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate?
methyl 6-[[(2-amino-3-methylquinoline-6-carbonyl)-[(3-fluoro-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate has a molecular weight of 459.48 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(2-amino-3-methylquinoline-6-carbonyl)-[(3-fluoro-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 156830293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).